CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189260 (103510)

Formula C₁₇H₁₈N₄O₆

MW 374.35

InChIKey GABBHVWWVWVMCN-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -1.1387

PSA 150.56

MR 94.8031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.0301

PM7_Total_Energy_ev -4847.16398

PM7_Electronic_Energy_ev -38093.13989

PM7_Dipole_Debye 8.15384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -2.125

PM7_COSMO_Area_square_ang 354.47

PM7_COSMO_Volue_cubic_ang 400.95

PM7_Electron_Affinity_ev 2.125

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.873

PM7_Electronigativity_ev 5.873

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 4.601404615795091

OPENEYE_Name 1-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dimethyl-benzo[g]pteridine-2,4-dione

SMILES c1c(c(cc2c1nc3c(n2)n(c(=O)[nH]c3=O)C4C(C(C(O4)CO)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)c2c1nc1cc(C)c(cc1n2)C

InChI 1/C17H18N4O6/c1-6-3-8-9(4-7(6)2)19-14-11(18-8)15(25)20-17(26)21(14)16-13(24)12(23)10(5-22)27-16/h3-4,10,12-13,16,22-24H,5H2,1-2H3,(H,20,25,26)/f/h20H

InChI_3D 1S/C17H18N4O6/c1-6-3-8-9(4-7(6)2)19-14-11(18-8)15(25)20-17(26)21(14)16-13(24)12(23)10(5-22)27-16/h3-4,10,12-13,16,22-24H,5H2,1-2H3,(H,20,25,26)/t10-,12-,13-,16+/m1/s1

AuxInfo 1/1/N:15,16,1,2,17,3,4,5,6,13,7,11,12,8,9,14,10,18,19,20,21,27,25,26,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;s11;s11;s12;s3;s4;s13;s5d7;s6d8;s9s10;s8s10s14;d9;d10;s13s14;s11;s12;s17;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s25;s26;s27;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;3.6798,-2.9823,0;4.5471,-2.4815,0;2.9384,-2.3112,0;4.3412,-1.5013,0;-.8675,1.5031,0;-.8653,-.5012,0;1.909,-3.7264,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2154,1.0084,0;4.3422,-.5013,0;4.3398,2.5149,0;6.0813,-.5006,0;3.3421,-1.3959,0;4.7072,-4.3989,0;6.2123,-1.9433,0;1.3207,-4.5351,0;.8679,2.0134,0;.8677,-.9978,0;3.3076,-3.3162,0;4.7501,-2.9384,0;2.505,-2.0619,0;4.8385,-1.4499,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.3133,-4.0206,0;1.5046,-3.4323,0;5.6486,1.2581,0;4.5034,-4.8555,0;6.5833,-2.2785,0;1.5238,-4.992,0;

Duplicates ChEBI189260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.sdf

Formula	C₁₇H₁₈N₄O₆
MW	374.35
InChIKey	GABBHVWWVWVMCN-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-1.1387
PSA	150.56
MR	94.8031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.0301
PM7_Total_Energy_ev	-4847.16398
PM7_Electronic_Energy_ev	-38093.13989
PM7_Dipole_Debye	8.15384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-2.125
PM7_COSMO_Area_square_ang	354.47
PM7_COSMO_Volue_cubic_ang	400.95
PM7_Electron_Affinity_ev	2.125
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.873
PM7_Electronigativity_ev	5.873
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	4.601404615795091
OPENEYE_Name	1-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dimethyl-benzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1nc3c(n2)n(c(=O)[nH]c3=O)C4C(C(C(O4)CO)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c(=O)c2c1nc1cc(C)c(cc1n2)C
InChI	1/C17H18N4O6/c1-6-3-8-9(4-7(6)2)19-14-11(18-8)15(25)20-17(26)21(14)16-13(24)12(23)10(5-22)27-16/h3-4,10,12-13,16,22-24H,5H2,1-2H3,(H,20,25,26)/f/h20H
InChI_3D	1S/C17H18N4O6/c1-6-3-8-9(4-7(6)2)19-14-11(18-8)15(25)20-17(26)21(14)16-13(24)12(23)10(5-22)27-16/h3-4,10,12-13,16,22-24H,5H2,1-2H3,(H,20,25,26)/t10-,12-,13-,16+/m1/s1
AuxInfo	1/1/N:15,16,1,2,17,3,4,5,6,13,7,11,12,8,9,14,10,18,19,20,21,27,25,26,22,23,24/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;s11;s11;s12;s3;s4;s13;s5d7;s6d8;s9s10;s8s10s14;d9;d10;s13s14;s11;s12;s17;s1;s2;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s25;s26;s27;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;3.6798,-2.9823,0;4.5471,-2.4815,0;2.9384,-2.3112,0;4.3412,-1.5013,0;-.8675,1.5031,0;-.8653,-.5012,0;1.909,-3.7264,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2154,1.0084,0;4.3422,-.5013,0;4.3398,2.5149,0;6.0813,-.5006,0;3.3421,-1.3959,0;4.7072,-4.3989,0;6.2123,-1.9433,0;1.3207,-4.5351,0;.8679,2.0134,0;.8677,-.9978,0;3.3076,-3.3162,0;4.7501,-2.9384,0;2.505,-2.0619,0;4.8385,-1.4499,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;2.3133,-4.0206,0;1.5046,-3.4323,0;5.6486,1.2581,0;4.5034,-4.8555,0;6.5833,-2.2785,0;1.5238,-4.992,0;
Duplicates	ChEBI189260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189260.sdf